Structure Database (LMSD)
Common Name
2-bromo-2-butenoic acid
Systematic Name
2-bromo-2-butenoic acid
Synonyms
- 2-Butenoic acid, 2-bromo-
- Crotonic acid, 2-bromo-
- alpha-Bromocrotonic acid
LM ID
LMFA01090029
Formula
C4H5O2Br
Exact Mass
Calculate m/z
163.947291
Status
Active
3D model of 2-bromo-2-butenoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Imported from LIPIDAT database. Likely synthetic
String Representations
InChiKey (Click to copy)
YKIKDQYYTAOTPL-IHWYPQMZSA-N
InChi (Click to copy)
InChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2-
SMILES (Click to copy)
C(/C(/Br)=C/C)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
7
Rings
0
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
109.34
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
1.37
Molar Refractivity
30.32
Admin
Created at
-
Updated at
14th Dec 2023